element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 15:08:23 -311.378249 1.024948 BFGS: 1 15:08:23 -311.545450 0.444237 BFGS: 2 15:08:23 -311.619280 0.397286 BFGS: 3 15:08:23 -311.738547 0.267179 BFGS: 4 15:08:24 -311.746360 0.261260 BFGS: 5 15:08:24 -311.796854 0.222400 BFGS: 6 15:08:24 -311.827162 0.191603 BFGS: 7 15:08:24 -311.840503 0.166598 BFGS: 8 15:08:24 -311.848555 0.158329 BFGS: 9 15:08:24 -311.863764 0.147088 BFGS: 10 15:08:24 -311.884318 0.154622 BFGS: 11 15:08:24 -311.904904 0.126442 BFGS: 12 15:08:24 -311.919940 0.148824 BFGS: 13 15:08:24 -311.930248 0.140210 BFGS: 14 15:08:24 -311.940833 0.116987 BFGS: 15 15:08:24 -311.952120 0.133187 BFGS: 16 15:08:24 -311.960919 0.208301 BFGS: 17 15:08:24 -311.970902 0.191038 BFGS: 18 15:08:24 -311.985906 0.121869 BFGS: 19 15:08:24 -311.995379 0.152601 BFGS: 20 15:08:24 -312.001570 0.167004 BFGS: 21 15:08:25 -312.015324 0.185609 BFGS: 22 15:08:25 -312.030773 0.200007 BFGS: 23 15:08:26 -312.047009 0.211388 BFGS: 24 15:08:27 -312.063150 0.219011 BFGS: 25 15:08:29 -312.079781 0.225960 BFGS: 26 15:08:29 -312.097412 0.231926 BFGS: 27 15:08:30 -312.116467 0.245300 BFGS: 28 15:08:31 -312.137232 0.261143 BFGS: 29 15:08:32 -312.159917 0.275800 BFGS: 30 15:08:32 -312.184667 0.289183 BFGS: 31 15:08:33 -312.211555 0.301310 BFGS: 32 15:08:33 -312.240587 0.312238 BFGS: 33 15:08:34 -312.271711 0.322029 BFGS: 34 15:08:34 -312.307642 0.330788 BFGS: 35 15:08:35 -312.342289 0.339495 BFGS: 36 15:08:35 -312.378947 0.346365 BFGS: 37 15:08:36 -312.416984 0.352025 BFGS: 38 15:08:36 -312.456641 0.357311 BFGS: 39 15:08:37 -312.497263 0.360973 BFGS: 40 15:08:37 -312.539209 0.364547 BFGS: 41 15:08:38 -312.581640 0.366296 BFGS: 42 15:08:38 -312.625281 0.368446 BFGS: 43 15:08:39 -312.668555 0.367734 BFGS: 44 15:08:39 -312.714770 0.374831 BFGS: 45 15:08:40 -312.759452 0.378861 BFGS: 46 15:08:40 -312.803892 0.384597 BFGS: 47 15:08:41 -312.847972 0.391673 BFGS: 48 15:08:41 -312.891559 0.400371 BFGS: 49 15:08:42 -312.934530 0.411000 BFGS: 50 15:08:42 -312.978678 0.445796 BFGS: 51 15:08:43 -313.018562 0.449913 BFGS: 52 15:08:44 -313.057486 0.453527 BFGS: 53 15:08:44 -313.095746 0.464256 BFGS: 54 15:08:45 -313.134128 0.492341 BFGS: 55 15:08:45 -313.172035 0.494658 BFGS: 56 15:08:46 -313.209943 0.507829 BFGS: 57 15:08:47 -313.238490 0.483153 BFGS: 58 15:08:47 -313.298619 0.720975 BFGS: 59 15:08:47 -313.353563 0.731200 BFGS: 60 15:08:48 -313.395588 2.515169 BFGS: 61 15:08:49 -313.446199 2.185552 BFGS: 62 15:08:49 -313.493587 1.942015 BFGS: 63 15:08:50 -313.541736 1.642185 BFGS: 64 15:08:50 -313.588210 1.365655 BFGS: 65 15:08:51 -313.633894 1.073601 BFGS: 66 15:08:51 -313.677930 0.796094 BFGS: 67 15:08:51 -313.718055 0.552880 BFGS: 68 15:08:52 -313.760912 0.538170 BFGS: 69 15:08:52 -313.804532 0.535395 BFGS: 70 15:08:52 -313.851699 0.617826 BFGS: 71 15:08:53 -313.905719 0.852259 BFGS: 72 15:08:53 -313.971448 1.059792 BFGS: 73 15:08:53 -314.052160 1.172839 BFGS: 74 15:08:54 -314.098804 1.131256 BFGS: 75 15:08:54 -314.121063 1.135413 BFGS: 76 15:08:55 -314.172694 1.019380 BFGS: 77 15:08:55 -314.209551 0.900100 BFGS: 78 15:08:56 -314.198095 1.432246 BFGS: 79 15:08:56 -314.238686 0.598211 BFGS: 80 15:08:56 -314.247764 0.421406 BFGS: 81 15:08:57 -314.259802 0.479322 BFGS: 82 15:08:57 -314.268496 0.293499 BFGS: 83 15:08:58 -314.287044 0.287119 BFGS: 84 15:08:58 -314.301928 0.357353 BFGS: 85 15:08:58 -314.315292 0.457834 BFGS: 86 15:08:59 -314.327865 0.507628 BFGS: 87 15:08:59 -314.340051 0.518220 BFGS: 88 15:09:00 -314.352101 0.497727 BFGS: 89 15:09:00 -314.364176 0.452715 BFGS: 90 15:09:01 -314.376380 0.388848 BFGS: 91 15:09:01 -314.388776 0.310781 BFGS: 92 15:09:01 -314.401393 0.221976 BFGS: 93 15:09:01 -314.414221 0.176090 BFGS: 94 15:09:02 -314.427175 0.136315 BFGS: 95 15:09:02 -314.439927 0.118754 BFGS: 96 15:09:03 -314.447235 0.175876 BFGS: 97 15:09:03 -314.449492 0.152777 BFGS: 98 15:09:03 -314.449806 0.115980 BFGS: 99 15:09:04 -314.449617 0.083412 BFGS: 100 15:09:04 -314.449474 0.067693 BFGS: 101 15:09:05 -314.449439 0.031053 BFGS: 102 15:09:05 -314.449557 0.015146 BFGS: 103 15:09:05 -314.449746 0.018276 BFGS: 104 15:09:06 -314.449846 0.016089 BFGS: 105 15:09:06 -314.449846 0.016321 BFGS: 106 15:09:06 -314.449802 0.016131 BFGS: 107 15:09:06 -314.449736 0.015369 BFGS: 108 15:09:07 -314.449639 0.013793 BFGS: 109 15:09:07 -314.449525 0.010829 BFGS: 110 15:09:07 -314.449454 0.014687 BFGS: 111 15:09:08 -314.449564 0.015223 BFGS: 112 15:09:08 -314.449915 0.009353 BFGS: 113 15:09:08 -314.450255 0.003625 BFGS: 114 15:09:09 -314.450378 0.000928 BFGS: 115 15:09:09 -314.450391 0.000283 BFGS: 116 15:09:09 -314.450390 0.000110 BFGS: 117 15:09:09 -314.450390 0.000022 BFGS: 118 15:09:09 -314.450390 0.000001 BFGS: 119 15:09:10 -314.450390 0.000000 BFGS: 120 15:09:10 -314.450390 0.000000 BFGS: 121 15:09:10 -314.450390 0.000000 Minimization converged after 121 steps. Maximum force component: 3.266586928439971e-09 eV/Angstrom Maximum stress component: 5.661392754420018e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.38535344e-01 3.38535344e-01 0.00000000e+00] [1.61464656e-01 6.61464656e-01 1.53470252e-33] [3.38535344e-01 1.61464656e-01 3.06940503e-33] [6.61464656e-01 8.38535344e-01 1.07429176e-32] [8.38535344e-01 6.61464656e-01 5.00000000e-01] [1.61464656e-01 3.38535344e-01 5.00000000e-01] [3.38535344e-01 8.38535344e-01 5.00000000e-01] [6.61464656e-01 1.61464656e-01 5.00000000e-01] [8.41214318e-01 8.41214318e-01 2.50000000e-01] [1.58785682e-01 1.58785682e-01 2.50000000e-01] [8.41214318e-01 1.58785682e-01 7.50000000e-01] [1.58785682e-01 8.41214318e-01 7.50000000e-01] [3.41214318e-01 3.41214318e-01 7.50000000e-01] [6.58785682e-01 6.58785682e-01 7.50000000e-01] [3.41214318e-01 6.58785682e-01 2.50000000e-01] [6.58785682e-01 3.41214318e-01 2.50000000e-01] [1.73921809e-01 6.44877431e-02 5.57856782e-01] [8.26078191e-01 9.35512257e-01 5.57856782e-01] [6.44877431e-02 8.26078191e-01 4.42143218e-01] [9.35512257e-01 1.73921809e-01 4.42143218e-01] [1.73921809e-01 9.35512257e-01 5.78567823e-02] [8.26078191e-01 6.44877431e-02 5.78567823e-02] [6.44877431e-02 1.73921809e-01 9.42143218e-01] [9.35512257e-01 8.26078191e-01 9.42143218e-01] [6.73921809e-01 5.64487743e-01 5.78567823e-02] [3.26078191e-01 4.35512257e-01 5.78567823e-02] [5.64487743e-01 3.26078191e-01 9.42143218e-01] [4.35512257e-01 6.73921809e-01 9.42143218e-01] [6.73921809e-01 4.35512257e-01 5.57856782e-01] [3.26078191e-01 5.64487743e-01 5.57856782e-01] [5.64487743e-01 6.73921809e-01 4.42143218e-01] [4.35512257e-01 3.26078191e-01 4.42143218e-01] [6.06035500e-01 3.17186421e-01 4.37538827e-01] [3.93964500e-01 6.82813579e-01 4.37538827e-01] [3.17186421e-01 3.93964500e-01 5.62461173e-01] [6.82813579e-01 6.06035500e-01 5.62461173e-01] [6.06035500e-01 6.82813579e-01 9.37538827e-01] [3.93964500e-01 3.17186421e-01 9.37538827e-01] [3.17186421e-01 6.06035500e-01 6.24611731e-02] [6.82813579e-01 3.93964500e-01 6.24611731e-02] [1.06035500e-01 8.17186421e-01 9.37538827e-01] [8.93964500e-01 1.82813579e-01 9.37538827e-01] [8.17186421e-01 8.93964500e-01 6.24611731e-02] [1.82813579e-01 1.06035500e-01 6.24611731e-02] [1.06035500e-01 1.82813579e-01 4.37538827e-01] [8.93964500e-01 8.17186421e-01 4.37538827e-01] [8.17186421e-01 1.06035500e-01 5.62461173e-01] [1.82813579e-01 8.93964500e-01 5.62461173e-01]] cellpar = Cell([[9.367977101828403, -3.852469091430102e-36, 2.986294927351558e-38], [7.490100736194728e-36, 9.367977101828435, -5.230323014182558e-17], [5.115273741921439e-36, -1.6751039172128367e-15, 8.03149242732014]]) forces = [[ 8.87293557e-10 8.87293557e-10 -4.95313978e-27] [-8.87293557e-10 -8.87293557e-10 4.95393174e-27] [ 8.87293557e-10 -8.87293557e-10 4.95551568e-27] [-8.87293557e-10 8.87293557e-10 -4.95234781e-27] [ 8.87293557e-10 -8.87293557e-10 4.95432773e-27] [-8.87293557e-10 8.87293557e-10 -4.95472371e-27] [ 8.87293557e-10 8.87293557e-10 -4.95422873e-27] [-8.87293557e-10 -8.87293557e-10 4.95393174e-27] [-1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 1.04239566e-09 1.04239566e-09 -5.82029278e-27] [-1.04239566e-09 1.04239566e-09 -5.81910483e-27] [ 1.04239566e-09 -1.04239566e-09 5.82068877e-27] [-1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 1.04239566e-09 1.04239566e-09 -5.81910483e-27] [-1.04239566e-09 1.04239566e-09 -5.81989680e-27] [ 1.04239566e-09 -1.04239566e-09 5.81989680e-27] [ 9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-9.30369609e-10 2.21887718e-09 3.10308817e-10] [-2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 2.21887718e-09 3.10308817e-10] [-9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-9.30369609e-10 2.21887718e-09 3.10308817e-10] [-2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 9.30369609e-10 2.21887718e-09 3.10308817e-10] [-9.30369609e-10 -2.21887718e-09 3.10308817e-10] [-2.21887718e-09 9.30369609e-10 -3.10308817e-10] [ 2.21887718e-09 -9.30369609e-10 -3.10308817e-10] [-3.26658693e-09 -2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 2.20521082e-10 5.79516675e-10] [-2.20521082e-10 3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 -2.20521082e-10 5.79516675e-10] [-2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 -2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 2.20521082e-10 5.79516675e-10] [-2.20521082e-10 3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [-3.26658693e-09 2.20521082e-10 5.79516675e-10] [ 3.26658693e-09 -2.20521082e-10 5.79516675e-10] [-2.20521082e-10 -3.26658693e-09 -5.79516675e-10] [ 2.20521082e-10 3.26658693e-09 -5.79516675e-10]] stress = [-3.02542806e-11 -3.02542806e-11 -5.66139275e-11 -1.69073413e-26 -7.23409388e-48 9.57049441e-65] energy per atom = -6.455043167484878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0